| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4246385
Max Phase: Preclinical
Molecular Formula: C8H14N2O2
Molecular Weight: 170.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)[C@@H]1CCC(=O)N1
Standard InChI: InChI=1S/C8H14N2O2/c1-5(2)9-8(12)6-3-4-7(11)10-6/h5-6H,3-4H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1
Standard InChI Key: MYKMCQKKHLJNSO-LURJTMIESA-N
Associated Targets(non-human)
Bacillus thuringiensis 718 Activities
Bacillus cereus 7522 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 170.21 | Molecular Weight (Monoisotopic): 170.1055 | AlogP: -0.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.68 | CX Basic pKa: | CX LogP: -0.70 | CX LogD: -0.70 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.60 | Np Likeness Score: -0.55 |
References
| 1. Gang FL, Zhu F, Li XT, Wei JL, Wu WJ, Zhang JW.. (2018) Synthesis and bioactivities evaluation of l-pyroglutamic acid analogues from natural product lead., 26 (16): [PMID:30119995] [10.1016/j.bmc.2018.07.041] |
Source
Source(1):